Built-in methods

The library supports GFN1-xTB[1], GFN2-xTB[2], and IPEA1-xTB[3] as built-in parametrizations. The parameters can be loaded in the standalone using the --method keyword and can be loaded directly from the API without requiring to create a parametrization first.

method	keyword
GFN1-xTB	gfn1
GFN2-xTB	gfn2
IPEA1-xTB	ipea1

The built-in parameters can be exported using the tblite-param command.

tblite param --method gfn2 --output gfn2-xtb.toml

For more information on the format of the parameter file see the parameter specification.